#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:23:29 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181036 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/16/2211654.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2211654_Fobs loop_ _publ_author_name 'Chen, Di-Mei' 'Ma, Xin-J\"u' 'Tu, Bing' 'Feng, Wen-Jie' 'Jin, Zhi-Min' _publ_section_title ; Redetermination of dichloro(N,N,N',N'-tetramethylethylenediamine)zinc(II) ; _journal_coeditor_code WM2065 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m3174 _journal_page_last m3175 _journal_volume 62 _journal_year 2006 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 103.873 _cell_angle_gamma 90.000 _cell_length_a 7.6017 _cell_length_b 13.2521 _cell_length_c 11.3396 _exptl_crystal_F_000 520.00 _reflns_d_resolution_high 0.7700 _cod_data_source_file wm2065Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Y2323 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 181.93 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 2 0 0 33097.20 40384.82 1959.71 o 3 0 0 13423.81 12944.70 654.90 o 4 0 0 2.98 5.85 1.87 o 5 0 0 851.92 855.80 25.73 o 7 0 0 30.06 28.18 5.94 o 8 0 0 1661.22 1831.09 55.48 o 1 1 0 3554.87 3336.27 59.27 o 2 1 0 1998.33 1830.94 35.43 o 3 1 0 698.10 707.58 10.74 o 4 1 0 146.38 146.86 3.14 o 5 1 0 2.68 9.68 1.94 o 6 1 0 226.67 293.33 20.38 o 7 1 0 29.89 37.26 1.79 o 8 1 0 435.80 516.08 28.28 o 9 1 0 5.45 9.01 5.40 o 0 2 0 5405.27 5955.45 154.38 o 1 2 0 630.62 628.94 7.07 o 2 2 0 14414.50 14997.09 449.12 o 3 2 0 3857.70 3506.44 69.26 o 4 2 0 258.77 259.58 3.63 o 5 2 0 2055.80 2047.26 51.07 o 6 2 0 2909.19 2910.71 129.84 o 7 2 0 1.76 27.02 14.55 o 8 2 0 837.18 1002.57 48.75 o 9 2 0 342.80 384.34 16.79 o 1 3 0 816.14 752.19 12.62 o 2 3 0 151.69 135.02 3.23 o 3 3 0 1204.14 1263.10 20.76 o 4 3 0 126.51 131.17 3.11 o 5 3 0 1558.86 1584.65 39.62 o 6 3 0 213.05 363.09 53.40 o 7 3 0 1661.71 1844.75 51.00 o 8 3 0 1289.80 1395.96 41.82 o 9 3 0 42.86 216.50 61.60 o 0 4 0 103.65 113.73 2.95 o 1 4 0 431.08 466.72 5.76 o 2 4 0 61.37 51.47 1.48 o 3 4 0 41.72 39.05 1.91 o 4 4 0 2.66 5.78 1.43 o 5 4 0 2.58 16.10 7.47 o 6 4 0 34.86 28.01 3.10 o 7 4 0 32.57 114.87 17.78 o 8 4 0 4.65 5.76 4.10 o 9 4 0 0.09 0.81 2.93 o 1 5 0 7718.31 7517.14 163.55 o 2 5 0 2358.12 2378.98 38.34 o 3 5 0 451.18 538.59 7.81 o 4 5 0 422.44 400.49 8.05 o 5 5 0 1344.83 1376.73 26.18 o 6 5 0 477.32 472.78 10.04 o 7 5 0 897.02 913.33 27.05 o 8 5 0 906.16 920.31 28.67 o 9 5 0 306.12 331.29 13.34 o 0 6 0 11268.40 11318.90 395.16 o 1 6 0 656.97 705.48 14.29 o 2 6 0 2326.01 2204.35 35.81 o 3 6 0 3214.55 3091.04 54.83 o 4 6 0 84.66 92.36 7.55 o 5 6 0 1557.37 1620.38 32.15 o 6 6 0 644.19 662.75 15.93 o 7 6 0 42.43 47.58 4.94 o 8 6 0 979.76 964.99 28.43 o 1 7 0 3800.03 3743.93 69.55 o 2 7 0 520.27 509.88 7.74 o 3 7 0 1489.84 1534.26 26.70 o 4 7 0 105.16 99.32 6.44 o 5 7 0 83.28 86.43 4.21 o 6 7 0 12.87 13.65 3.77 o 7 7 0 362.79 351.27 13.46 o 8 7 0 250.97 247.06 10.30 o 0 8 0 15716.53 15927.34 643.02 o 1 8 0 800.85 773.72 15.62 o 2 8 0 10092.47 9951.12 252.43 o 3 8 0 3116.32 3104.66 59.52 o 4 8 0 501.98 514.62 6.86 o 5 8 0 1092.45 1058.34 23.91 o 6 8 0 1343.24 1277.16 41.12 o 7 8 0 26.87 24.64 3.87 o 8 8 0 655.18 595.79 28.74 o 1 9 0 14.46 24.51 8.05 o 2 9 0 4.57 7.32 1.75 o 3 9 0 146.85 140.27 4.11 o 4 9 0 2.55 7.00 0.98 o 5 9 0 32.65 32.95 3.41 o 6 9 0 56.46 57.94 6.67 o 7 9 0 3.35 3.94 2.75 o 8 9 0 74.08 68.33 5.40 o 0 10 0 4959.70 5132.19 159.95 o 1 10 0 133.00 159.25 5.36 o 2 10 0 2089.81 2130.39 41.01 o 3 10 0 1138.38 1138.25 24.52 o 4 10 0 43.72 43.78 3.41 o 5 10 0 246.36 220.83 10.30 o 6 10 0 705.54 628.17 18.54 o 7 10 0 295.10 252.56 16.10 o 1 11 0 1655.22 1699.69 31.71 o 2 11 0 554.33 561.37 12.29 o 3 11 0 75.67 69.33 3.70 o 4 11 0 9.13 16.86 2.62 o 5 11 0 83.47 76.77 5.69 o 6 11 0 47.43 42.03 4.70 o 7 11 0 173.15 146.68 7.96 o 0 12 0 3.95 7.73 3.69 o 1 12 0 10.96 11.05 2.52 o 2 12 0 27.69 35.49 3.50 o 3 12 0 57.42 54.75 4.24 o 4 12 0 3.55 4.24 2.90 o 5 12 0 134.90 126.14 6.05 o 6 12 0 0.36 -0.87 3.06 o 1 13 0 1619.71 1645.20 34.04 o 2 13 0 546.00 540.10 13.55 o 3 13 0 328.62 320.07 9.12 o 4 13 0 742.62 728.85 24.43 o 5 13 0 497.81 442.18 13.64 o 6 13 0 6.99 6.48 3.49 o 0 14 0 695.95 756.07 62.39 o 1 14 0 116.06 117.37 5.81 o 2 14 0 504.25 504.29 15.80 o 3 14 0 672.07 641.62 15.78 o 4 14 0 0.08 1.76 2.52 o 5 14 0 445.84 405.14 14.03 o 1 15 0 1725.26 1724.46 49.92 o 2 15 0 355.60 372.90 14.22 o 3 15 0 206.44 207.95 9.59 o 4 15 0 435.76 432.09 14.97 o 0 16 0 1768.65 1838.95 67.42 o 1 16 0 167.61 183.70 13.42 o 2 16 0 477.41 490.84 18.84 o 3 16 0 403.04 378.63 15.27 o 1 17 0 30.13 25.47 5.67 o -9 1 1 451.46 632.05 36.93 o -8 1 1 1169.61 1141.97 57.38 o -7 1 1 4809.99 5405.10 173.69 o -6 1 1 6.93 11.02 2.51 o -5 1 1 6439.69 6118.26 185.74 o -4 1 1 5066.55 4790.98 106.29 o -3 1 1 97.48 119.41 2.59 o -2 1 1 3856.18 3379.42 61.95 o -1 1 1 9156.21 9835.86 169.88 o 1 1 1 18566.23 22078.33 607.65 o 2 1 1 591.69 504.59 5.28 o 3 1 1 11283.28 10977.46 265.24 o 4 1 1 4558.75 4290.25 80.96 o 5 1 1 41.48 47.82 3.73 o 6 1 1 423.96 444.62 9.25 o 7 1 1 717.59 763.03 14.90 o 8 1 1 350.27 389.81 10.79 o 9 1 1 193.53 223.10 18.61 o -9 2 1 65.97 179.93 18.87 o -8 2 1 121.61 147.28 9.24 o -7 2 1 24.33 41.42 4.20 o -6 2 1 133.56 129.10 3.15 o -5 2 1 80.00 93.55 7.27 o -4 2 1 330.39 302.89 3.25 o -3 2 1 681.58 677.98 7.98 o -2 2 1 1494.01 1385.44 20.69 o -1 2 1 1992.88 1751.10 20.73 o 0 2 1 20303.56 24412.67 686.86 o 1 2 1 3294.64 3147.02 50.10 o 2 2 1 2197.52 1982.26 28.05 o 3 2 1 2569.57 2234.05 51.22 o 4 2 1 146.57 140.22 2.01 o 5 2 1 57.86 55.48 1.44 o 6 2 1 478.07 513.13 10.22 o 7 2 1 220.18 261.97 21.31 o 8 2 1 466.64 547.89 31.10 o 9 2 1 721.37 780.37 28.94 o -9 3 1 277.13 320.08 28.71 o -8 3 1 121.49 128.89 7.21 o -7 3 1 651.57 665.77 19.95 o -6 3 1 383.37 434.37 30.49 o -5 3 1 1613.81 1650.12 26.27 o -4 3 1 362.05 409.14 6.59 o -3 3 1 2955.77 2943.73 55.55 o -2 3 1 845.89 821.02 12.08 o -1 3 1 1310.78 1296.66 16.61 o 0 3 1 1038.63 1080.61 13.00 o 1 3 1 6649.11 6433.06 127.89 o 2 3 1 6446.23 6405.37 128.98 o 3 3 1 96.41 70.02 2.16 o 4 3 1 927.58 899.66 13.54 o 5 3 1 8.67 18.19 4.22 o 6 3 1 90.88 85.23 4.58 o 7 3 1 100.35 129.43 26.24 o 8 3 1 45.84 57.59 7.43 o 9 3 1 60.58 150.95 36.85 o -9 4 1 454.35 476.19 17.51 o -8 4 1 1034.73 1108.28 29.22 o -7 4 1 414.57 428.88 14.76 o -6 4 1 3018.02 3110.66 61.26 o -5 4 1 4.67 6.17 1.58 o -4 4 1 533.11 513.89 9.08 o -3 4 1 124.42 162.34 5.18 o -2 4 1 2221.97 2112.21 31.44 o -1 4 1 3878.89 3905.77 68.07 o 0 4 1 8065.51 8103.39 174.57 o 1 4 1 10933.45 11111.14 265.49 o 2 4 1 6073.49 5612.61 110.55 o 3 4 1 10323.48 10075.09 284.34 o 4 4 1 17.82 38.14 5.41 o 5 4 1 1575.91 1603.17 27.62 o 6 4 1 1168.15 1208.63 24.89 o 7 4 1 163.93 165.20 6.59 o 8 4 1 350.69 380.70 12.83 o 9 4 1 671.96 723.36 35.48 o -9 5 1 167.47 187.23 9.83 o -8 5 1 49.12 57.46 8.79 o -7 5 1 792.66 775.58 21.91 o -6 5 1 0.64 2.62 1.89 o -5 5 1 1252.21 1206.03 23.73 o -4 5 1 498.29 488.46 8.40 o -3 5 1 129.36 133.16 2.83 o -2 5 1 1749.46 1719.37 26.19 o -1 5 1 1255.04 1285.03 17.26 o 0 5 1 1.57 3.63 0.90 o 1 5 1 3415.94 3233.83 55.09 o 2 5 1 961.83 985.57 13.51 o 3 5 1 1359.72 1333.06 18.60 o 4 5 1 1172.55 1186.04 21.25 o 5 5 1 92.56 93.43 5.34 o 6 5 1 655.40 654.54 12.41 o 7 5 1 59.55 57.15 4.45 o 8 5 1 28.94 56.49 11.54 o -9 6 1 190.69 179.86 9.73 o -8 6 1 434.02 433.99 16.47 o -7 6 1 139.75 125.96 6.92 o -6 6 1 1334.98 1380.56 28.86 o -5 6 1 442.04 439.83 10.47 o -4 6 1 106.68 89.45 3.27 o -3 6 1 1338.39 1304.39 18.30 o -2 6 1 3876.72 3868.03 71.61 o -1 6 1 74.57 105.89 2.88 o 0 6 1 8774.79 8740.85 200.74 o 1 6 1 1039.14 1020.44 14.56 o 2 6 1 4149.67 3981.11 74.93 o 3 6 1 1735.19 1634.13 29.54 o 4 6 1 632.03 658.80 12.63 o 5 6 1 810.94 826.32 16.42 o 6 6 1 245.33 237.05 6.40 o 7 6 1 66.97 63.05 4.27 o 8 6 1 341.28 351.30 14.89 o -8 7 1 553.84 520.95 16.13 o -7 7 1 2408.78 2430.87 99.08 o -6 7 1 14.78 18.38 3.46 o -5 7 1 3366.93 3345.01 78.29 o -4 7 1 2892.32 2881.56 45.54 o -3 7 1 51.03 47.84 2.80 o -2 7 1 3981.04 3936.20 76.33 o -1 7 1 6550.88 6410.29 137.35 o 0 7 1 847.18 920.33 13.80 o 1 7 1 14249.01 14409.39 400.59 o 2 7 1 1630.41 1654.95 26.38 o 3 7 1 5781.05 5438.18 118.26 o 4 7 1 4017.20 3996.93 98.13 o 5 7 1 46.29 47.09 4.00 o 6 7 1 415.15 410.65 13.39 o 7 7 1 369.32 360.21 10.38 o 8 7 1 83.74 77.21 7.06 o -8 8 1 29.84 31.91 4.39 o -7 8 1 7.09 7.64 3.74 o -6 8 1 323.59 283.57 8.81 o -5 8 1 69.32 57.43 4.44 o -4 8 1 59.18 64.05 2.08 o -3 8 1 689.14 673.47 13.49 o -2 8 1 103.96 111.66 3.06 o -1 8 1 877.34 835.28 12.98 o 0 8 1 944.56 943.85 14.57 o 1 8 1 118.24 117.90 3.10 o 2 8 1 2485.49 2607.34 47.36 o 3 8 1 217.18 223.29 5.52 o 4 8 1 228.84 228.34 6.83 o 5 8 1 241.34 204.57 7.57 o 6 8 1 24.59 20.62 3.33 o 7 8 1 3.94 4.10 2.34 o 8 8 1 0.28 0.93 2.35 o -8 9 1 183.38 163.02 7.23 o -7 9 1 1506.86 1389.43 50.20 o -6 9 1 1.17 8.57 3.75 o -5 9 1 1545.88 1467.72 34.80 o -4 9 1 751.13 767.41 11.18 o -3 9 1 56.19 58.93 2.77 o -2 9 1 3490.04 3619.68 71.24 o -1 9 1 4291.13 4338.35 89.41 o 0 9 1 24.62 40.35 4.93 o 1 9 1 8285.33 8200.45 198.77 o 2 9 1 2232.90 2354.09 45.70 o 3 9 1 1170.93 1166.27 20.97 o 4 9 1 793.44 770.78 15.21 o 5 9 1 16.47 22.05 6.86 o 6 9 1 117.33 109.28 8.40 o 7 9 1 260.50 223.96 10.38 o -7 10 1 31.33 27.67 4.86 o -6 10 1 106.10 94.81 6.57 o -5 10 1 1.81 4.12 2.30 o -4 10 1 17.53 16.78 1.55 o -3 10 1 59.80 66.78 5.95 o -2 10 1 306.28 298.54 6.69 o -1 10 1 41.43 43.69 2.51 o 0 10 1 287.94 282.92 6.72 o 1 10 1 368.94 375.90 8.76 o 2 10 1 185.67 174.61 5.33 o 3 10 1 328.04 322.28 9.70 o 4 10 1 279.99 266.86 7.13 o 5 10 1 20.15 17.49 3.28 o 6 10 1 633.63 555.58 26.84 o 7 10 1 239.02 195.99 19.32 o -7 11 1 277.57 249.17 14.50 o -6 11 1 94.77 86.46 5.69 o -5 11 1 428.04 421.03 6.87 o -4 11 1 2.91 3.27 0.96 o -3 11 1 16.99 17.33 2.35 o -2 11 1 162.75 170.05 4.89 o -1 11 1 395.29 389.91 8.58 o 0 11 1 460.11 452.61 8.89 o 1 11 1 214.77 217.88 6.92 o 2 11 1 656.05 650.34 14.72 o 3 11 1 6.13 5.55 2.15 o 4 11 1 419.62 412.72 11.84 o 5 11 1 53.58 53.44 5.51 o 6 11 1 4.40 4.77 3.27 o 7 11 1 203.40 180.32 17.15 o -7 12 1 309.80 293.29 23.50 o -6 12 1 1069.34 971.36 36.51 o -5 12 1 103.28 98.13 5.94 o -4 12 1 354.95 357.78 7.11 o -3 12 1 201.58 200.81 6.68 o -2 12 1 429.39 431.39 9.37 o -1 12 1 23.26 32.09 2.88 o 0 12 1 1669.20 1775.93 35.49 o 1 12 1 417.16 429.80 11.67 o 2 12 1 1159.02 1204.45 26.45 o 3 12 1 2139.96 2164.95 48.79 o 4 12 1 5.62 12.49 4.90 o 5 12 1 865.57 803.35 28.50 o 6 12 1 717.11 594.86 44.48 o -6 13 1 92.15 77.57 7.16 o -5 13 1 111.24 110.69 6.91 o -4 13 1 394.65 375.29 7.67 o -3 13 1 54.16 50.90 4.47 o -2 13 1 642.74 620.37 13.46 o -1 13 1 372.48 368.55 9.75 o 0 13 1 167.88 160.95 5.85 o 1 13 1 323.53 342.99 10.84 o 2 13 1 9.46 9.27 2.91 o 3 13 1 87.10 93.67 5.89 o 4 13 1 72.70 67.20 5.50 o 5 13 1 221.95 203.22 9.30 o 6 13 1 254.33 223.35 14.25 o -5 14 1 15.96 13.30 3.73 o -4 14 1 241.81 232.91 5.80 o -3 14 1 738.84 714.08 17.86 o -2 14 1 288.65 286.13 9.65 o -1 14 1 511.29 529.24 14.00 o 0 14 1 2854.31 2984.51 128.18 o 1 14 1 444.95 461.83 21.36 o 2 14 1 1666.97 1681.79 51.21 o 3 14 1 605.97 604.23 16.63 o 4 14 1 127.35 123.58 7.73 o 5 14 1 170.88 156.51 8.89 o -4 15 1 406.13 386.81 12.61 o -3 15 1 3.97 5.45 2.94 o -2 15 1 747.21 700.75 18.46 o -1 15 1 622.99 643.92 17.13 o 0 15 1 80.60 103.37 12.02 o 1 15 1 2009.92 2073.60 48.69 o 2 15 1 355.57 356.48 14.96 o 3 15 1 811.24 764.25 19.47 o 4 15 1 612.25 601.03 19.30 o -3 16 1 232.87 230.96 9.83 o -2 16 1 70.08 67.41 7.71 o -1 16 1 178.24 193.94 10.45 o 0 16 1 432.63 420.45 13.55 o 1 16 1 61.91 63.95 6.78 o 2 16 1 429.27 429.90 17.56 o 3 16 1 67.96 65.27 6.12 o -1 17 1 625.96 604.06 17.20 o 0 17 1 2.60 13.40 4.76 o 1 17 1 555.47 556.09 19.36 o -9 0 2 305.91 325.45 19.54 o -8 0 2 1538.82 1633.73 64.59 o -7 0 2 6.60 9.78 4.51 o -6 0 2 5151.70 5331.87 228.92 o -5 0 2 548.29 552.38 16.95 o -4 0 2 17309.47 17025.19 966.37 o -3 0 2 6204.19 5866.20 230.51 o -2 0 2 4480.80 4206.77 143.11 o -1 0 2 27410.32 31726.52 1115.25 o 0 0 2 15031.45 15858.61 451.99 o 1 0 2 1.99 2.32 0.42 o 2 0 2 11533.01 11289.10 312.01 o 3 0 2 8802.03 8443.92 218.44 o 4 0 2 2689.61 2602.66 91.36 o 5 0 2 2763.18 2736.63 66.38 o 6 0 2 36.74 36.17 4.43 o 7 0 2 414.25 405.53 11.60 o 8 0 2 284.57 316.38 19.51 o -9 1 2 15.53 16.64 6.94 o -8 1 2 33.29 93.60 22.31 o -7 1 2 461.48 430.80 24.50 o -6 1 2 733.75 702.43 33.47 o -5 1 2 632.35 605.12 12.69 o -4 1 2 982.60 1006.94 25.70 o -3 1 2 44.32 41.13 3.04 o -2 1 2 188.91 193.32 2.38 o -1 1 2 38.86 39.31 1.03 o 0 1 2 583.17 521.20 4.50 o 1 1 2 23.16 25.46 1.40 o 2 1 2 3391.84 3116.39 49.80 o 3 1 2 62.63 58.96 1.57 o 4 1 2 2396.09 2321.36 54.48 o 5 1 2 472.65 476.78 20.63 o 6 1 2 34.00 33.64 1.42 o 7 1 2 209.65 223.99 8.55 o 8 1 2 41.49 49.34 2.61 o 9 1 2 3.51 7.16 6.83 o -9 2 2 300.35 367.19 55.31 o -8 2 2 753.85 815.51 59.12 o -7 2 2 566.18 565.23 15.31 o -6 2 2 4905.31 5016.66 118.89 o -5 2 2 142.40 150.44 2.50 o -4 2 2 2199.47 2021.03 30.66 o -3 2 2 3555.97 3261.30 54.18 o -2 2 2 41.98 37.97 1.16 o -1 2 2 8.39 11.64 1.10 o 0 2 2 5887.42 5636.15 93.01 o 1 2 2 1421.29 1366.37 17.40 o 2 2 2 11681.17 11801.44 257.62 o 3 2 2 2513.76 2310.39 53.80 o 4 2 2 1702.01 1717.43 37.85 o 5 2 2 3057.01 3127.74 86.18 o 6 2 2 10.14 10.03 0.89 o 7 2 2 270.25 263.96 15.93 o 8 2 2 19.44 29.45 3.88 o 9 2 2 89.29 138.29 53.31 o -9 3 2 40.08 83.99 15.92 o -8 3 2 152.01 166.97 17.86 o -7 3 2 1999.70 2125.61 80.40 o -6 3 2 26.74 31.60 6.71 o -5 3 2 3357.23 3287.30 59.69 o -4 3 2 2835.68 2739.67 44.34 o -3 3 2 261.06 279.61 3.99 o -2 3 2 396.00 364.91 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